Jurassic and Triassic coals and organic matter-rich shales of the Tabas Basin, Iran, were investigated with respect to their thermal maturation and petrographic composition. The Triassic coals of the Parvadeh coal field range in vitrinite reflectance between 1.17% and 1.37% and the Jurassic coals of the Mazino coal field between 2.08% and 2.29% VRr. Maceral analysis revealed a predominance of vitrinite in all samples, with slightly higher percentages of inertinite in the Jurassic samples. Rock–Eval analyses confirm the presence of type III kerogen in the Triassic coals, while the Jurassic coals contain strongly carbonized residual kerogen. The range of sulfur contents for coals from the Parvadeh coal field (0.37% to 4.64%) and Mazino coal field (0.45% to 2.92%) is related to the effect of marine water in peat. The studied samples are characterized by the predominance of short- over long-chained n-alkanes. The relatively high Pr/Ph ratios indicate predominance of terrestrial organic matter whereas Pr/n-C17 and Ph/n-C18 ratios prove oxic conditions during deposition. In addition, the DBT/Phen ratio shows that these coals formed in fluvial/deltaic environments. Molecular geochemical parameters such as carbon preference index (CPI, 0.99–1.04), methyl phenanthrene index (MPI, 1.20–1.60), methyl naphthalene ratio (MNR, 1.61–3.45), and ethyl naphthalene ratio (ENR, 4–6.78) confirm the high maturity of the samples. Burial and thermal history reconstruction indicates necessity of an erosional thickness of about 4000 m in the Parvadeh area. Towards the Mazino area, a higher basal heat flow up to 80 mW m−2 is assumed for the Paleogene leading to higher maturities.