Abstract: Quantum chemical calculation is widely used in computational simulation of lead-zinc sulphide as an important technical means. It can be used to understand some basic properties of lead-zinc sulphide ore. The research progress of quantum chemical calculation in the flotation of lead-zinc sulfide ore was introduced in this paper, and the change of the chemical properties, electronic structure and optical properties of galena and sphalerite with elemental doping were discussed respectively. In addition, the adsorption performance of different reagents on the sphalerite and galena were analyzed, and the existing problems in this field and future development directions were pointed out.