Production of low-cost biomass and its utilization for producing cost effective and eco-friendly bioenergy as well as for removing heavy metals from water can be explored as an approach to meet the sustainable development goals. In light of the above-mentioned study, hydrothermal liquefaction (HTL) of Billy goat weed (BGW; Ageratum conyzoides) was carried out to produce bio-oil. In addition, the residual biochar from the HTL process was activated to obtain Act-BC and was further modified to produce MnO2-loaded biochar (Act-BC@MnO2-25%). The HTL of BGW was done at three different temperatures, i.e., 250 °C, 350 °C and 450 °C in a high-pressure batch reactor to maximize the bio-oil yield. Also, two different HTL methods i.e., single-stage HTL and triple-stage HTL of BGW were compared and discussed in detail. The bio-oil obtained via the triple-stage HTL was rich in carbon, hydrogen, and nitrogen. It also showed a higher heating value (HHV) and bio-oil yield (46%) than the single-stage. The residual biochar obtained at 450 °C (Act-BC) and MnO2 modified (Act-BC@MnO2-25%) were then tested to adsorb multiple heavy metal (i.e., Pb(II), Cd(II), Cu(II), and Ni(II)) from water. The kinetics data obtained from the adsorption experiment with Act-BC@MnO2-25% were well fitted to PSO kinetics model. The isotherm data were well aligned with the Langmuir model; the adsorption capacity of Act-BC@MnO2-25% was estimated to be 198.70 ± 11.40 mg g−1, 93.70 ± 6.60 mg g−1, 78.90 ± 7.20 mg g−1 and 30.50 ± 2.10 mg g−1 for Pb(II), Cd(II), Cu(II), and Ni(II), respectively. Furthermore, Act-BC@MnO2-25% remained active for metal ions absorption even after six consecutive uses. The result obtained from this study clearly demonstrates that the triple-stage HTL of BGW is a promising technology to achieve both remediation of metal-contaminated water and production of bioenergy.