Abstract: In order to research the effect of particle TiN in steel on oxide metallurgy, based on the first principle, the surface properties of TiN and the adsorption configuration properties of Fe atoms on the low index surface of TiN were studied. Then, TiN surface energy, electronic structure, density of states and adsorption energy of Fe atoms on TiN surface were calculated and investigated. The results show that（001） surface structure of TiN is the most stable, according to the principle that the lower the energy is, the more stable the surface structure is. Among the three Fe atom adsorption models of Fe-Ti site, Fe-N site and Fe-bridge site, the absolute adsorption energy of Fe-N site structure is largest and the structure is the most stable, and the Fe-N site is the best adsorption atom position. Consequently, this paper provides a theoretical basis for grain refinement of TiN particles in steel, and also provides a theoretical basis for the analysis of the interface between TiN particles in steel and steel matrix.