The article presents several aspects of computer simulations and models of heavy metals speciation in environmental samples. The methods can be effectively used in environmental sciences, soil science, and assessment of mobility and bioavailability of heavy metals in contaminated areas. The article presents all of the methods based on examples, and with interpretation of results. The effect depends on the reliability of data used in models. The results are essential for predicting the fate and behaviour of elements in the environment, and can also be used to develop solubility curves.