Due to the different uniformity and size of triethylenediamine crystallization, and uncontrollable process of traditional crystallization, the performance is seriously affected and the research and development of subsequent products is restricted. The quasicrystals growth in triethylenediamine at a temperature range of 253~413 K was studied using molecular dynamics simulations. The effect was characterized by the potential energy, molecular arrangement, density, diffusion coefficient, radial distribution function and orientation of N—N atoms. The simulation results show that the potential energy of triethylenediamine quasicrystals increases with the increase of temperature. The quasicrystal growth is minimally affected by the seed crytal at each temperature. At the temperature of 333 K, the quasicrystals have the highest density of 1.13 g/cm³, and the homogeneity of quasicrystals is best. The percentage for the angle between N—N atoms and the z-axis positive half axis in the range of 72.5~73.5° is the largest, with a ratio of 3.13 at 333 K.