Molecular dynamics has become an important method to study the physical properties of liquid alloy, and has irreplaceable advantages in experimental research in many aspects. The accurate physical properties of liquid alloy in a wide temperature range can be obtained by employing the molecular dynamics, which is of great significance to expand the database of physical properties of liquid alloy and further deepening the understanding of high-temperature liquid alloy. Based on the type cases, the calculation process of the density, specific heat, diffusion coefficient and surface tension of liquid alloy have been heuristically introduced. The relationship between the outputs of molecular dynamics simulation with the macroscopic physical properties has been taught form the shallower to the deeper, and students' understands of this relationship are deepened by combining the computer experiments. After teaching reform and practice, the classroom contents of the physical properties of liquid alloy calculated by molecular dynamics can be vividly taught, and the teaching effect of the structure and properties of liquid alloy is also improved by using this teaching process design.