Heavy metal pollution (e.g., Cd, Hg, Pb, Cu, Ni, Zn, As and Cr) has become a crucial issue worldwide. Among various remediation strategies, adsorption is widely recognized for its environmental sustainability, cost-effectiveness, and operational simplicity. In this context, biochar has gained significant attention due to its promising adsorption performance. To systematically support adsorption studies, this review compiled essential models for adsorption experiments, including commonly used adsorption kinetics models, isotherm models, and thermodynamic analysis methods. Moreover, we systematically analyzed key factors affecting heavy metal adsorption by biochar, such as its physicochemical properties, environmental pH, temperature, initial concentration, dosage, and the presence of coexisting ions, to identify the conditions that govern adsorption capacity. In addition, the adsorption performance of biochar toward eight significant heavy metals is reviewed in detail, with a focus on elucidating the underlying mechanisms, including complexation, ion exchange, cation-π bonding, electrostatic interactions, and precipitation. Finally, based on identified research gaps and critical challenges, we discuss emerging research tools, including machine learning and advanced surface modifications, to guide the targeted design of biochar materials for enhanced adsorption capacity.