Kaolinite is the product of natural alteration of feldspar and other silicate minerals. It is a kind of aluminosilicate mineral without water content. Its layered crystal structure makes it have excellent physical and chemical properties and it is wide used. Molecular simulation technology is a scientific research method which studies the properties of materials at the micro level and plays an important role in the research of materials science. This paper summarized the basic principle of molecular simulation technology and the application progress of this technology in the development and research of kaolinite in recent years, mainly including the physical and chemical properties of kaolinite, the influence of doping modification of kaolinite on physical and chemical properties, the law of ion/molecular adsorption of kaolinite, and some application examples of kaolinite in the field of mineral development. According to the characteristics and practical needs of kaolinite, the adsorption characteristics of kaolinite, the influence of kaolinite modified development on adsorption characteristics, and the application of theoretical guidance in mineral development were explored.