Coal, an important organic sedimentary rock, can become enriched with strategic metals during its formation process. The discovery of coal- related metal deposits has highlighted the increasing importance of strategic metals in coal for mineral resource exploration. Temperature plays a key role in the behavior of metals during coalification. To understand the adsorption characteristics of lithium in coal as temperature increases, a visualization macromolecular model of a typical high- lithium coal from the Jungar coalfield was constructed. Molecular dynamics modeling was then employed to investigate the adsorption characteristics of lithium in coal across a range of temperatures. We calculated the radial distribution function and diffusion coefficient, and analyzed the energy variations associated with lithium interactions with the macromolecule and kaolinite in the coal structure at different temperatures. Our results show that lithium exhibits strong interactions with nitrogen, oxygen, and silicon atoms in the macromolecule structure, while showing weak or no interactions with other atoms. Hydrogen bonding is responsible for the strong interaction between Li and nitrogen and oxygen atoms, whereas the interaction between Li and Si could be a result of van der Waals forces. The diffusion coefficient of Li initially increases then decreases as temperature rises from 20℃ to 300℃. The adsorption of Li onto the coal macromolecular is predominantly controlled by electrostatic energy.