Abstract: On the basis of describing the development process of molecular dynamics simulation, the basic principles of molecular dynamics simulations, numerical integration equations of motion, boundary conditions, potential function, common ensemble and the calculation of thermodynamic properties were introduced. The molecular dynamics simulation of the high temperature metallurgical slag structure and thermodynamic properties, such as polymerization degree, viscosity, density, ion binding strength, diffusion coefficient were studied. In accordance with the slow development of potential functions and complexity of metallurgical slag structures, the directions of molecular dynamics simulation′s future development in application of metallurgical slag are pointed out.