• Water activities for binary and ternary systems were measured. • The interaction between species were obtained based on the Flory-Huggins parameter. • The Gibbs free energy and entropy of ternary mixtures were calculated. • The HSPs ( δ p , δ h , and δ d ) for each component were calculated by GCM. The objective of this study is to investigate the interaction between components in a novel and stable drug delivery system for delivering amphotericin B (Amb) as a model drug. A newly designed drug delivery system will be set up based on a single-wall carbon nanotube (SWCNT), which will be functionalized with a biocompatible polymer called 1,2-Distearoyl-sn-Glycerol-3-Phosphoethanolamine Polyethylene Glycol Carboxylic Acid (DSPE-PEG-COOH), and then amine groups are created on its surface by adding ethylenediamine (EDA). It is used as a novel nanocarrier vehicle for delivering Amb for treatment of potentially life threatening fungal infections. It is imperative that the conjugation of Amb to the functionalized single wall carbon nanotube (FCNT) remains stable to reach the required release profile during the drug administration process. The stabilities of conjugations are investigated through analyses of interactions and miscibility of drug delivery system components. The Flory-Huggins parameter ( χ FH ) is an important criterion that will estimate interactions between the drug delivery system (DDS) components. Each binary system has two components selected from a pool of three entities (FCNT, Amb and water), and the χ FH of each system is calculated by group contribution method (GCM) through Hansen solubility parameter (HSP) and the measurement of water activity. Calculating the χ FH for FCNT and Amb pair shows that the interactions and miscibility between them is favorable, and will provide the required stability of nanocarrier-drug conjugation in FCNT-Amb. The average absolute deviation percentages for (drug-water), (FCNT-water) and (FCNT-water-Amb) systems are 0.542, 0.549 and 0.449, respectively.