The primary factors that restrict agricultural productivity and jeopardize human and food safety are heavy metals (HMs), including arsenic, cadmium, lead, and aluminum, which adversely impact crop yields and quality. Plants, in their adaptability, proactively engage in a multitude of intricate processes to counteract the impacts of HM toxicity. These processes orchestrate profound transformations at biomolecular levels, showing the plant’s ability to adapt and thrive in adversity. In the past few decades, HM stress tolerance in crops has been successfully addressed through a combination of traditional breeding techniques, cutting-edge genetic engineering methods, and the strategic implementation of marker-dependent breeding approaches. Given the remarkable progress achieved in this domain, it has become imperative to adopt integrated methods that mitigate potential risks and impacts arising from environmental contamination on yields, which is crucial as we endeavor to forge ahead with the establishment of enduring agricultural systems. In this manner, nanotechnology has emerged as a viable field in agricultural sciences. The potential applications are extensive, encompassing the regulation of environmental stressors like toxic metals, improving the efficiency of nutrient consumption and alleviating climate change effects. Integrating nanotechnology and nanomaterials in agrochemicals has successfully mitigated the drawbacks associated with traditional agrochemicals, including challenges like organic solvent pollution, susceptibility to photolysis, and restricted bioavailability. Numerous studies clearly show the immense potential of nanomaterials and nanofertilizers in tackling the acute crisis of HM toxicity in crop production. This review seeks to delve into using NPs as agrochemicals to effectively mitigate HM toxicity and enhance crop resilience, thereby fostering an environmentally friendly and economically viable approach toward sustainable agricultural advancement in the foreseeable future.